5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide

C24H28N6O4S2 — CID 59525683

IUPAC5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)sc1Nc1ccnc(CN2CCOCC2)n1
InChIInChI=1S/C24H28N6O4S2/c25-23(31)19-15-20(17-1-3-18(4-2-17)30-9-13-36(32,33)14-10-30)35-24(19)28-21-5-6-26-22(27-21)16-29-7-11-34-12-8-29/h1-6,15H,7-14,16H2,(H2,25,31)(H,26,27,28)
InChIKeyFONRMYRECTWPOJ-UHFFFAOYSA-N
MW528.66 g/mol
LogP2.11
Rot. Bonds7

About 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide

5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide (PubChem CID 59525683) has the molecular formula C24H28N6O4S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
PubChem CID59525683
Molecular FormulaC24H28N6O4S2
Molecular Weight528.66 g/mol
Exact Mass528.16
IUPAC Name5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)sc1Nc1ccnc(CN2CCOCC2)n1
InChIInChI=1S/C24H28N6O4S2/c25-23(31)19-15-20(17-1-3-18(4-2-17)30-9-13-36(32,33)14-10-30)35-24(19)28-21-5-6-26-22(27-21)16-29-7-11-34-12-8-29/h1-6,15H,7-14,16H2,(H2,25,31)(H,26,27,28)
InChIKeyFONRMYRECTWPOJ-UHFFFAOYSA-N
XLogP2.11
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-(4-pyrazol-1-ylphenyl)thiophene-3-carboxamide
CID 25124468
2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-(4-pyridin-4-ylphenyl)thiophene-3-carboxamide
CID 25124467
2-[[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trienyl]amino]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]thiophene-3-carboxamide
CID 89223151
2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide
CID 163556947
5-ethynyl-2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59526270
2-(morpholin-4-ylmethyl)-N-[5-(6-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-amine
CID 68739103
2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]-5-(6-morpholin-4-yl-3-pyridinyl)thiophene-3-carboxamide
CID 59525820
2-(carbamoylamino)-5-[4-(2-morpholin-4-ylethoxy)phenyl]thiophene-3-carboxamide
CID 10221992
5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68741098
5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[2-[[3-(fluoromethyl)morpholin-4-yl]methyl]pyrimidin-4-yl]amino]thiophene-3-carboxamide
CID 68739616
2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 25124145
5-phenyl-2-(pyridin-2-ylamino)thiophene-3-carboxamide
CID 25127137

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide (CID 59525683) is 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide is NC(=O)c1cc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)sc1Nc1ccnc(CN2CCOCC2)n1.
What is the InChIKey of 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
The InChIKey is FONRMYRECTWPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S2/c25-23(31)19-15-20(17-1-3-18(4-2-17)30-9-13-36(32,33)14-10-30)35-24(19)28-21-5-6-26-22(27-21)16-29-7-11-34-12-8-29/h1-6,15H,7-14,16H2,(H2,25,31)(H,26,27,28).
What are the key properties of 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide?
5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).